@MOLECULE 91800174 43 46 1 SMALL USER_CHARGES @ATOM 1 O1 1.2845 -1.2930 0.1502 O.2 1 noname -0.2719 2 O2 7.4928 -0.6236 -0.7782 O.3 1 noname -0.2840 3 N1 -0.3623 0.2523 0.1306 N.3 1 noname -0.1204 4 N2 -1.3930 4.3951 0.1322 N.2 1 noname -0.2443 5 N3 3.8727 3.8216 -0.4911 N.1 1 noname -0.1828 6 C1 2.0645 0.8367 -0.1456 C.2 1 noname 0.0504 7 C2 0.2943 2.6388 -0.0455 C.2 1 noname 0.0104 8 C3 0.9891 -0.0827 0.0472 C.2 1 noname 0.1086 9 C4 1.6425 2.1988 -0.1664 C.2 1 noname 0.0130 10 C5 -0.6823 1.6079 0.0682 C.2 1 noname 0.0059 11 C6 3.4654 0.4554 -0.3247 C.2 1 noname -0.0075 12 C7 -1.3337 -0.7844 0.2725 C.2 1 noname -0.0180 13 C8 -0.0514 4.0344 -0.0241 C.2 1 noname 0.0162 14 C9 4.5047 1.4648 -0.4862 C.2 1 noname 0.0242 15 C10 3.8709 -0.9403 -0.3401 C.2 1 noname -0.0165 16 C11 -1.1864 -2.0796 -0.3686 C.2 1 noname -0.0307 17 C12 -2.5103 -0.5693 1.0832 C.2 1 noname -0.0307 18 C13 5.8790 1.1181 -0.6412 C.2 1 noname 0.0154 19 C14 5.2334 -1.3176 -0.4920 C.2 1 noname -0.0163 20 C15 0.9200 5.0910 -0.1651 C.2 1 noname -0.0161 21 C16 6.1970 -0.2722 -0.6366 C.2 1 noname 0.0192 22 C17 -2.1557 -3.1103 -0.2176 C.2 1 noname -0.0528 23 C18 -3.5128 -1.5706 1.2330 C.2 1 noname -0.0528 24 C19 -3.3007 -2.8163 0.5761 C.2 1 noname -0.0585 25 C20 0.4486 6.4307 -0.1480 C.2 1 noname -0.0391 26 C21 -1.8947 5.6725 0.1553 C.2 1 noname -0.0009 27 C22 -0.9356 6.7238 0.0079 C.2 1 noname -0.0297 28 C23 4.1700 2.7127 -0.4888 C.1 1 noname 0.0677 29 H1 2.3624 2.9129 -0.2766 H 1 noname 0.0638 30 H2 -1.6660 1.8752 0.1059 H 1 noname 0.0767 31 H3 3.1614 -1.6662 -0.2395 H 1 noname 0.0630 32 H4 -0.3631 -2.2556 -0.9445 H 1 noname 0.0639 33 H5 -2.6264 0.3241 1.5615 H 1 noname 0.0639 34 H6 6.6006 1.8307 -0.7503 H 1 noname 0.0664 35 H7 5.5128 -2.2986 -0.4975 H 1 noname 0.0650 36 H8 1.9127 4.8831 -0.2735 H 1 noname 0.0645 37 H9 -2.0353 -4.0217 -0.6595 H 1 noname 0.0623 38 H10 -4.3507 -1.4016 1.7895 H 1 noname 0.0623 39 H11 -4.0111 -3.5408 0.6804 H 1 noname 0.0622 40 H12 1.1143 7.1969 -0.2492 H 1 noname 0.0623 41 H13 -2.8905 5.8608 0.2705 H 1 noname 0.0839 42 H14 -1.2475 7.6949 0.0147 H 1 noname 0.0638 43 H15 7.5705 -1.6003 -0.7578 H 1 noname 0.2181 @BOND 1 1 8 2 2 2 21 1 3 2 43 1 4 3 8 1 5 3 10 1 6 3 12 1 7 4 13 1 8 4 26 2 9 5 28 3 10 6 8 1 11 6 9 2 12 6 11 1 13 7 9 1 14 7 10 2 15 7 13 1 16 9 29 1 17 10 30 1 18 11 14 2 19 11 15 1 20 12 16 2 21 12 17 1 22 13 20 2 23 14 18 1 24 14 28 1 25 15 19 2 26 15 31 1 27 16 22 1 28 16 32 1 29 17 23 2 30 17 33 1 31 18 21 2 32 18 34 1 33 19 21 1 34 19 35 1 35 20 25 1 36 20 36 1 37 22 24 2 38 22 37 1 39 23 24 1 40 23 38 1 41 24 39 1 42 25 27 2 43 25 40 1 44 26 27 1 45 26 41 1 46 27 42 1 @SUBSTRUCTURE 1 noname 1